tert-butyl (2R)-3-[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-hydroxy-2-methylpropanoate

C22H34N2O3 — CID 124845023

IUPACtert-butyl (2R)-3-[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-hydroxy-2-methylpropanoate
SMILESCC(C)(C)OC(=O)[C@](C)(O)CN[C@@H]1CC[C@H]2CN(Cc3ccccc3)C[C@H]21
InChIInChI=1S/C22H34N2O3/c1-21(2,3)27-20(25)22(4,26)15-23-19-11-10-17-13-24(14-18(17)19)12-16-8-6-5-7-9-16/h5-9,17-19,23,26H,10-15H2,1-4H3/t17-,18+,19+,22+/m0/s1
InChIKeyBJOOBJUJSMSNNV-JZJXAQOMSA-N
MW374.53 g/mol
LogP2.58
Rot. Bonds6

About tert-butyl (2R)-3-[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-hydroxy-2-methylpropanoate

tert-butyl (2R)-3-[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-hydroxy-2-methylpropanoate (PubChem CID 124845023) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is tert-butyl (2R)-3-[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl (2R)-3-[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-hydroxy-2-methylpropanoate
PubChem CID124845023
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Nametert-butyl (2R)-3-[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-hydroxy-2-methylpropanoate
SMILESCC(C)(C)OC(=O)[C@](C)(O)CN[C@@H]1CC[C@H]2CN(Cc3ccccc3)C[C@H]21
InChIInChI=1S/C22H34N2O3/c1-21(2,3)27-20(25)22(4,26)15-23-19-11-10-17-13-24(14-18(17)19)12-16-8-6-5-7-9-16/h5-9,17-19,23,26H,10-15H2,1-4H3/t17-,18+,19+,22+/m0/s1
InChIKeyBJOOBJUJSMSNNV-JZJXAQOMSA-N
XLogP2.58
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R)-3-[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-hydroxy-2-methylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

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,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]carbamate
CID 102069021
N-[2-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]ethyl]acetamide
CID 99579246
(2S)-1-[[(3aS,4R,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-(furan-2-yl)propan-2-ol
CID 100894096
tert-butyl N-[(3aS,4R,6aR)-2-(pyridin-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 100895158
[(3S)-3-[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-2,2-dimethylhexan-3-yl] carbamate
CID 66590966
[3-[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-2,2-dimethylhexan-3-yl] carbamate
CID 66590968
tert-butyl 2-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 66997254
(2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-3,3-dimethylbutanamide
CID 66590025
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
2-benzyl-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;dihydrochloride
CID 126845066
3-[[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]methyl]pentan-1-ol
CID 110021957

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-hydroxy-2-methylpropanoate?
The IUPAC name of tert-butyl (2R)-3-[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-hydroxy-2-methylpropanoate (CID 124845023) is tert-butyl (2R)-3-[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for tert-butyl (2R)-3-[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-hydroxy-2-methylpropanoate?
The canonical SMILES for tert-butyl (2R)-3-[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-hydroxy-2-methylpropanoate is CC(C)(C)OC(=O)[C@](C)(O)CN[C@@H]1CC[C@H]2CN(Cc3ccccc3)C[C@H]21.
What is the InChIKey of tert-butyl (2R)-3-[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-hydroxy-2-methylpropanoate?
The InChIKey is BJOOBJUJSMSNNV-JZJXAQOMSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-21(2,3)27-20(25)22(4,26)15-23-19-11-10-17-13-24(14-18(17)19)12-16-8-6-5-7-9-16/h5-9,17-19,23,26H,10-15H2,1-4H3/t17-,18+,19+,22+/m0/s1.
What are the key properties of tert-butyl (2R)-3-[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-hydroxy-2-methylpropanoate?
tert-butyl (2R)-3-[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-hydroxy-2-methylpropanoate has a molecular weight of 374.53 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-[[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 124845023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).