methyl N-[2-[(R)-[(3R)-1-[ethylamino(propan-2-yl)carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate

C22H35FN4O4 — CID 68712849

IUPACmethyl N-[2-[(R)-[(3R)-1-[ethylamino(propan-2-yl)carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate
SMILESCCNN(C(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(F)c2)C1)C(C)C
InChIInChI=1S/C22H35FN4O4/c1-5-25-27(16(2)3)22(29)26-12-7-9-18(15-26)20(17-8-6-10-19(23)14-17)31-13-11-24-21(28)30-4/h6,8,10,14,16,18,20,25H,5,7,9,11-13,15H2,1-4H3,(H,24,28)/t18-,20+/m1/s1
InChIKeyTXLLGNPNSIOVOR-QUCCMNQESA-N
MW438.54 g/mol
LogP3.31
Rot. Bonds9

About methyl N-[2-[(R)-[(3R)-1-[ethylamino(propan-2-yl)carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate

methyl N-[2-[(R)-[(3R)-1-[ethylamino(propan-2-yl)carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate (PubChem CID 68712849) has the molecular formula C22H35FN4O4 and a molecular weight of 438.54 g/mol. Its IUPAC name is methyl N-[2-[(R)-[(3R)-1-[ethylamino(propan-2-yl)carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(R)-[(3R)-1-[ethylamino(propan-2-yl)carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate
PubChem CID68712849
Molecular FormulaC22H35FN4O4
Molecular Weight438.54 g/mol
Exact Mass438.26
IUPAC Namemethyl N-[2-[(R)-[(3R)-1-[ethylamino(propan-2-yl)carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate
SMILESCCNN(C(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(F)c2)C1)C(C)C
InChIInChI=1S/C22H35FN4O4/c1-5-25-27(16(2)3)22(29)26-12-7-9-18(15-26)20(17-8-6-10-19(23)14-17)31-13-11-24-21(28)30-4/h6,8,10,14,16,18,20,25H,5,7,9,11-13,15H2,1-4H3,(H,24,28)/t18-,20+/m1/s1
InChIKeyTXLLGNPNSIOVOR-QUCCMNQESA-N
XLogP3.31
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate
CID 68713262
methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-cycloheptyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate
CID 59201497
methyl N-[2-[(R)-[(3R)-1-[[(2S)-4,4-dimethyl-1-(methylamino)hexan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate
CID 59201727
3-[(3,5-difluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylic acid
CID 69262213
methyl N-[2-[(R)-[(3R)-1-[[1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate
CID 66862574
methyl N-[2-[(R)-[(3R)-1-[[(2S)-1-(6,6-dimethyloxan-3-yl)-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate
CID 59201582
methyl N-[2-[(R)-[(3R)-1-(methylcarbamoyl)piperidin-3-yl]-phenylmethoxy]ethyl]carbamate
CID 70315941
methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-[formyl(2-trimethylsilylpropoxy)amino]-3-(oxan-3-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 87372513
methyl N-[2-[(3-fluorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-[(3S)-oxan-3-yl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 67365160
butyl 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate
CID 89497232
2-trimethylsilylethyl N-[(2S)-2-[[(3R)-3-[(R)-(3-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]-3-(oxan-3-yl)propyl]-N-methylcarbamate
CID 67365837
tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate
CID 68708683

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(R)-[(3R)-1-[ethylamino(propan-2-yl)carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate?
The IUPAC name of methyl N-[2-[(R)-[(3R)-1-[ethylamino(propan-2-yl)carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate (CID 68712849) is methyl N-[2-[(R)-[(3R)-1-[ethylamino(propan-2-yl)carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(R)-[(3R)-1-[ethylamino(propan-2-yl)carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[(R)-[(3R)-1-[ethylamino(propan-2-yl)carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate is CCNN(C(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(F)c2)C1)C(C)C.
What is the InChIKey of methyl N-[2-[(R)-[(3R)-1-[ethylamino(propan-2-yl)carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate?
The InChIKey is TXLLGNPNSIOVOR-QUCCMNQESA-N. The full InChI is InChI=1S/C22H35FN4O4/c1-5-25-27(16(2)3)22(29)26-12-7-9-18(15-26)20(17-8-6-10-19(23)14-17)31-13-11-24-21(28)30-4/h6,8,10,14,16,18,20,25H,5,7,9,11-13,15H2,1-4H3,(H,24,28)/t18-,20+/m1/s1.
What are the key properties of methyl N-[2-[(R)-[(3R)-1-[ethylamino(propan-2-yl)carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate?
methyl N-[2-[(R)-[(3R)-1-[ethylamino(propan-2-yl)carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate has a molecular weight of 438.54 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(R)-[(3R)-1-[ethylamino(propan-2-yl)carbamoyl]piperidin-3-yl]-(3-fluorophenyl)methoxy]ethyl]carbamate is sourced from PubChem (CID 68712849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).