tert-butyl N-[(3aR,6aR)-3a-chloro-2-[(1R)-1-phenylethyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-6a-yl]carbamate

C20H29ClN2O2 — CID 67490881

IUPACtert-butyl N-[(3aR,6aR)-3a-chloro-2-[(1R)-1-phenylethyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-6a-yl]carbamate
SMILESC[C@H](c1ccccc1)N1C[C@]2(Cl)CCC[C@@]2(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H29ClN2O2/c1-15(16-9-6-5-7-10-16)23-13-19(21)11-8-12-20(19,14-23)22-17(24)25-18(2,3)4/h5-7,9-10,15H,8,11-14H2,1-4H3,(H,22,24)/t15-,19-,20-/m1/s1
InChIKeyRSGZKCYVDLGNMN-CDHQVMDDSA-N
MW364.92 g/mol
LogP4.49
Rot. Bonds3

About tert-butyl N-[(3aR,6aR)-3a-chloro-2-[(1R)-1-phenylethyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-6a-yl]carbamate

tert-butyl N-[(3aR,6aR)-3a-chloro-2-[(1R)-1-phenylethyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-6a-yl]carbamate (PubChem CID 67490881) has the molecular formula C20H29ClN2O2 and a molecular weight of 364.92 g/mol. Its IUPAC name is tert-butyl N-[(3aR,6aR)-3a-chloro-2-[(1R)-1-phenylethyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-6a-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3aR,6aR)-3a-chloro-2-[(1R)-1-phenylethyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-6a-yl]carbamate
PubChem CID67490881
Molecular FormulaC20H29ClN2O2
Molecular Weight364.92 g/mol
Exact Mass364.19
IUPAC Nametert-butyl N-[(3aR,6aR)-3a-chloro-2-[(1R)-1-phenylethyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-6a-yl]carbamate
SMILESC[C@H](c1ccccc1)N1C[C@]2(Cl)CCC[C@@]2(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H29ClN2O2/c1-15(16-9-6-5-7-10-16)23-13-19(21)11-8-12-20(19,14-23)22-17(24)25-18(2,3)4/h5-7,9-10,15H,8,11-14H2,1-4H3,(H,22,24)/t15-,19-,20-/m1/s1
InChIKeyRSGZKCYVDLGNMN-CDHQVMDDSA-N
XLogP4.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.92
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3aS,6aR)-3a-chloro-2-[(1R)-1-phenylethyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-6a-yl]carbamate
CID 69173797
tert-butyl N-[(3aS,6aR)-3a-fluoro-2-[(1R)-1-phenylethyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-6a-yl]carbamate
CID 67491116
tert-butyl N-[(1R,5R)-5-fluoro-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptan-1-yl]carbamate
CID 67490921
tert-butyl N-[(3aS,7aS)-6-oxo-2-[(1R)-1-phenylethyl]-1,3,4,5,7,7a-hexahydroisoindol-3a-yl]carbamate
CID 67491446
tert-butyl N-[(7aS)-2-[(1R)-1-phenylethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]carbamate
CID 147841196
tert-butyl N-[1-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]methyl]cyclobutyl]carbamate
CID 22633915
tert-butyl N-[2-oxo-3-(1-phenylethyl)-3-azabicyclo[3.1.0]hexan-1-yl]carbamate
CID 144619198
benzyl 6a-methyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 71081748
tert-butyl N-(1-aminocyclohexyl)carbamate;(2R)-2-hydroxy-2-phenylacetic acid
CID 154810075
tert-butyl N-[4-oxo-5-(1-phenylethyl)-5-azaspiro[2.4]heptan-7-yl]carbamate
CID 70917701
tert-butyl N-[2-(1-benzhydryl-3-hydroxyazetidin-3-yl)ethyl]carbamate
CID 138987642
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3aR,6aR)-3a-chloro-2-[(1R)-1-phenylethyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-6a-yl]carbamate?
The IUPAC name of tert-butyl N-[(3aR,6aR)-3a-chloro-2-[(1R)-1-phenylethyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-6a-yl]carbamate (CID 67490881) is tert-butyl N-[(3aR,6aR)-3a-chloro-2-[(1R)-1-phenylethyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-6a-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3aR,6aR)-3a-chloro-2-[(1R)-1-phenylethyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-6a-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3aR,6aR)-3a-chloro-2-[(1R)-1-phenylethyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-6a-yl]carbamate is C[C@H](c1ccccc1)N1C[C@]2(Cl)CCC[C@@]2(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3aR,6aR)-3a-chloro-2-[(1R)-1-phenylethyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-6a-yl]carbamate?
The InChIKey is RSGZKCYVDLGNMN-CDHQVMDDSA-N. The full InChI is InChI=1S/C20H29ClN2O2/c1-15(16-9-6-5-7-10-16)23-13-19(21)11-8-12-20(19,14-23)22-17(24)25-18(2,3)4/h5-7,9-10,15H,8,11-14H2,1-4H3,(H,22,24)/t15-,19-,20-/m1/s1.
What are the key properties of tert-butyl N-[(3aR,6aR)-3a-chloro-2-[(1R)-1-phenylethyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-6a-yl]carbamate?
tert-butyl N-[(3aR,6aR)-3a-chloro-2-[(1R)-1-phenylethyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-6a-yl]carbamate has a molecular weight of 364.92 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3aR,6aR)-3a-chloro-2-[(1R)-1-phenylethyl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-6a-yl]carbamate is sourced from PubChem (CID 67490881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).