trans-methyl (1S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate

C12H21NO4 — CID 2734531

IUPACtrans-methyl (1S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-9-6-5-8(7-9)10(14)16-4/h8-9H,5-7H2,1-4H3,(H,13,15)/t8-,9-/m0/s1
InChIKeyZZGMDDXYOHHJMT-IUCAKERBSA-N
MW243.30 g/mol
LogP1.85
Rot. Bonds2

About trans-methyl (1S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate

trans-methyl (1S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate (PubChem CID 2734531) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
PubChem CID2734531
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametrans-methyl (1S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-9-6-5-8(7-9)10(14)16-4/h8-9H,5-7H2,1-4H3,(H,13,15)/t8-,9-/m0/s1
InChIKeyZZGMDDXYOHHJMT-IUCAKERBSA-N
XLogP1.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,3S)-3-(((tert-butoxy)carbonyl)amino)cyclopentane-1-carboxylic acid
CID 1512526
(1S,3S)-3-((tert-Butoxycarbonyl)amino)cyclopentane-1-carboxylic acid
CID 1512528
(1S,3R)-3-(((tert-butoxy)carbonyl)amino)cyclopentane-1-carboxylic acid
CID 1512529
3-((tert-Butoxycarbonyl)amino)cyclopentanecarboxylic acid
CID 5224745
Methyl (1R,3R)-rel-3-{[(t-butoxy)carbonyl]aminocyclopentane-1-carboxylate
CID 18453395
(1S,3R)-methyl 3-[(tert-butoxycarbonyl)amino]cyclopentanecarboxylate
CID 18453419
rac-2-((1R,3S)-3-(((tert-butoxy)carbonyl)amino)cyclopentyl)acetic acid
CID 18453432
rac-(1R,2R)-2-(1-{[(tert-butoxy)carbonyl]amino}ethyl)cyclopropane-1-carboxylic acid
CID 139022503
Methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylate
CID 177800340
(1S,3R)-3-[(tert-Butoxycarbonyl)amino]-1-(2,2,2-trifluoroethyl)cyclopentane-1-carboxylic acid
CID 60122272
methyl (1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)cyclopentane-1-carboxylate
CID 60122300
methyl (1S,4S)-3-(difluoromethylidene)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 129024409

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate (CID 2734531) is trans-methyl (1S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate is COC(=O)[C@H]1CC[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of trans-methyl (1S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The InChIKey is ZZGMDDXYOHHJMT-IUCAKERBSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-9-6-5-8(7-9)10(14)16-4/h8-9H,5-7H2,1-4H3,(H,13,15)/t8-,9-/m0/s1.
What are the key properties of trans-methyl (1S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
trans-methyl (1S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 2734531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).