tert-butyl N-[(3S,4S)-1-benzyl-4-(4-chlorobutanoylamino)pyrrolidin-3-yl]carbamate

C20H30ClN3O3 — CID 91155685

IUPACtert-butyl N-[(3S,4S)-1-benzyl-4-(4-chlorobutanoylamino)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(Cc2ccccc2)C[C@@H]1NC(=O)CCCCl
InChIInChI=1S/C20H30ClN3O3/c1-20(2,3)27-19(26)23-17-14-24(12-15-8-5-4-6-9-15)13-16(17)22-18(25)10-7-11-21/h4-6,8-9,16-17H,7,10-14H2,1-3H3,(H,22,25)(H,23,26)/t16-,17-/m0/s1
InChIKeyHECBJTGXHDIBPI-IRXDYDNUSA-N
MW395.93 g/mol
LogP2.90
Rot. Bonds7

About tert-butyl N-[(3S,4S)-1-benzyl-4-(4-chlorobutanoylamino)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4S)-1-benzyl-4-(4-chlorobutanoylamino)pyrrolidin-3-yl]carbamate (PubChem CID 91155685) has the molecular formula C20H30ClN3O3 and a molecular weight of 395.93 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-1-benzyl-4-(4-chlorobutanoylamino)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-1-benzyl-4-(4-chlorobutanoylamino)pyrrolidin-3-yl]carbamate
PubChem CID91155685
Molecular FormulaC20H30ClN3O3
Molecular Weight395.93 g/mol
Exact Mass395.20
IUPAC Nametert-butyl N-[(3S,4S)-1-benzyl-4-(4-chlorobutanoylamino)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(Cc2ccccc2)C[C@@H]1NC(=O)CCCCl
InChIInChI=1S/C20H30ClN3O3/c1-20(2,3)27-19(26)23-17-14-24(12-15-8-5-4-6-9-15)13-16(17)22-18(25)10-7-11-21/h4-6,8-9,16-17H,7,10-14H2,1-3H3,(H,22,25)(H,23,26)/t16-,17-/m0/s1
InChIKeyHECBJTGXHDIBPI-IRXDYDNUSA-N
XLogP2.90
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-benzyl-4-(4-bromobutanoylamino)pyrrolidin-3-yl]carbamate
CID 67133715
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
tert-butyl N-[(3S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate
CID 70110064
tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate
CID 124748766
methyl (3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 67801118
tert-butyl N-[(3R,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]carbamate
CID 102069021
tert-butyl N-[(3R,4S)-1-benzyl-4-pyridin-2-ylpyrrolidin-3-yl]carbamate
CID 66693801
tert-butyl N-(4-amino-1-benzylpiperidin-3-yl)carbamate
CID 123824709
tert-butyl N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;tert-butyl N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 78358060
tert-butyl N-[(3R)-4-azido-1-benzylpyrrolidin-3-yl]carbamate
CID 146300594
ethyl 4-[1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]butanoate
CID 58266875
tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate
CID 69019941

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-1-benzyl-4-(4-chlorobutanoylamino)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-1-benzyl-4-(4-chlorobutanoylamino)pyrrolidin-3-yl]carbamate (CID 91155685) is tert-butyl N-[(3S,4S)-1-benzyl-4-(4-chlorobutanoylamino)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-1-benzyl-4-(4-chlorobutanoylamino)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-1-benzyl-4-(4-chlorobutanoylamino)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CN(Cc2ccccc2)C[C@@H]1NC(=O)CCCCl.
What is the InChIKey of tert-butyl N-[(3S,4S)-1-benzyl-4-(4-chlorobutanoylamino)pyrrolidin-3-yl]carbamate?
The InChIKey is HECBJTGXHDIBPI-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H30ClN3O3/c1-20(2,3)27-19(26)23-17-14-24(12-15-8-5-4-6-9-15)13-16(17)22-18(25)10-7-11-21/h4-6,8-9,16-17H,7,10-14H2,1-3H3,(H,22,25)(H,23,26)/t16-,17-/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-1-benzyl-4-(4-chlorobutanoylamino)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4S)-1-benzyl-4-(4-chlorobutanoylamino)pyrrolidin-3-yl]carbamate has a molecular weight of 395.93 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-1-benzyl-4-(4-chlorobutanoylamino)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 91155685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).