tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate

C20H31N3O4 — CID 18971591

IUPACtert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCCNC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H31N3O4/c1-20(2,3)27-19(25)23-13-9-17(10-14-23)21-11-12-22-18(24)26-15-16-7-5-4-6-8-16/h4-8,17,21H,9-15H2,1-3H3,(H,22,24)
InChIKeyYUGNQLOJWCSAKQ-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.90
Rot. Bonds6

About tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate

tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate (PubChem CID 18971591) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
PubChem CID18971591
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Nametert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCCNC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H31N3O4/c1-20(2,3)27-19(25)23-13-9-17(10-14-23)21-11-12-22-18(24)26-15-16-7-5-4-6-8-16/h4-8,17,21H,9-15H2,1-3H3,(H,22,24)
InChIKeyYUGNQLOJWCSAKQ-UHFFFAOYSA-N
XLogP2.90
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidin-1-yl]azetidine-1-carboxylate
CID 167091282
benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate
CID 177028190
5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 67469833
tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate
CID 137424963
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate
CID 68754722
tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118541021
tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 68809547
benzyl (1R,5S)-3-hydroxy-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171328280
benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclobutyl]carbamate
CID 107241414
tert-butyl 4-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylate
CID 23624856
tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435
tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate
CID 163373851

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate (CID 18971591) is tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NCCNC(=O)OCc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate?
The InChIKey is YUGNQLOJWCSAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-20(2,3)27-19(25)23-13-9-17(10-14-23)21-11-12-22-18(24)26-15-16-7-5-4-6-8-16/h4-8,17,21H,9-15H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate?
tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate has a molecular weight of 377.49 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate is sourced from PubChem (CID 18971591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).