ethyl (1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate

C25H37N3O5 — CID 24948375

IUPACethyl (1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C25H37N3O5/c1-5-32-24(30)20-15-19(27(4)17(2)3)11-12-22(20)28-14-13-21(23(28)29)26-25(31)33-16-18-9-7-6-8-10-18/h6-10,17,19-22H,5,11-16H2,1-4H3,(H,26,31)/t19-,20-,21+,22+/m1/s1
InChIKeyOOTXGFPJVOKSRB-CZYKHXBRSA-N
MW459.59 g/mol
LogP2.95
Rot. Bonds8

About ethyl (1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate

ethyl (1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate (PubChem CID 24948375) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is ethyl (1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate
PubChem CID24948375
Molecular FormulaC25H37N3O5
Molecular Weight459.59 g/mol
Exact Mass459.27
IUPAC Nameethyl (1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C25H37N3O5/c1-5-32-24(30)20-15-19(27(4)17(2)3)11-12-22(20)28-14-13-21(23(28)29)26-25(31)33-16-18-9-7-6-8-10-18/h6-10,17,19-22H,5,11-16H2,1-4H3,(H,26,31)/t19-,20-,21+,22+/m1/s1
InChIKeyOOTXGFPJVOKSRB-CZYKHXBRSA-N
XLogP2.95
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl (1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate (CID 24948375) is ethyl (1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate is CCOC(=O)[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)OCc2ccccc2)C1=O.
What is the InChIKey of ethyl (1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is OOTXGFPJVOKSRB-CZYKHXBRSA-N. The full InChI is InChI=1S/C25H37N3O5/c1-5-32-24(30)20-15-19(27(4)17(2)3)11-12-22(20)28-14-13-21(23(28)29)26-25(31)33-16-18-9-7-6-8-10-18/h6-10,17,19-22H,5,11-16H2,1-4H3,(H,26,31)/t19-,20-,21+,22+/m1/s1.
What are the key properties of ethyl (1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate?
ethyl (1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 459.59 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 24948375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).