tert-butyl (2S)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate

C24H37N3O4 — CID 97090553

IUPACtert-butyl (2S)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@]1(C)C(=O)NCc1ccc(N2CCC(CO)CC2)cc1
InChIInChI=1S/C24H37N3O4/c1-23(2,3)31-22(30)27-13-5-12-24(27,4)21(29)25-16-18-6-8-20(9-7-18)26-14-10-19(17-28)11-15-26/h6-9,19,28H,5,10-17H2,1-4H3,(H,25,29)/t24-/m0/s1
InChIKeyUIFJSZIGMHLFPS-DEOSSOPVSA-N
MW431.58 g/mol
LogP3.30
Rot. Bonds5

About tert-butyl (2S)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate (PubChem CID 97090553) has the molecular formula C24H37N3O4 and a molecular weight of 431.58 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate
PubChem CID97090553
Molecular FormulaC24H37N3O4
Molecular Weight431.58 g/mol
Exact Mass431.28
IUPAC Nametert-butyl (2S)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@]1(C)C(=O)NCc1ccc(N2CCC(CO)CC2)cc1
InChIInChI=1S/C24H37N3O4/c1-23(2,3)31-22(30)27-13-5-12-24(27,4)21(29)25-16-18-6-8-20(9-7-18)26-14-10-19(17-28)11-15-26/h6-9,19,28H,5,10-17H2,1-4H3,(H,25,29)/t24-/m0/s1
InChIKeyUIFJSZIGMHLFPS-DEOSSOPVSA-N
XLogP3.30
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidin-4-yl]methyl]carbamate
CID 175619946
tert-butyl (3S)-3-[(2R)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate;chromium
CID 142545157
1-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-pentylurea
CID 110901067
N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-2-[methyl(propan-2-yl)amino]acetamide
CID 110908399
2-ethoxy-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]propanamide
CID 110905358
(3R)-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 99809268
ditert-butyl 2-methylpyrrolidine-1,2-dicarboxylate
CID 68574402
cis-(1S,3R)-3-hydroxy-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]cyclohexane-1-carboxamide
CID 99789288
1-(3-bromo-4-methylphenyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea
CID 78892734
tert-butyl 2-[(2-aminophenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 123872948
1-(2-ethoxy-3-pyridinyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea
CID 55820179
tert-butyl 2-[[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]carbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 71912101

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate (CID 97090553) is tert-butyl (2S)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@]1(C)C(=O)NCc1ccc(N2CCC(CO)CC2)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is UIFJSZIGMHLFPS-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H37N3O4/c1-23(2,3)31-22(30)27-13-5-12-24(27,4)21(29)25-16-18-6-8-20(9-7-18)26-14-10-19(17-28)11-15-26/h6-9,19,28H,5,10-17H2,1-4H3,(H,25,29)/t24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 431.58 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylcarbamoyl]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 97090553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).