trans-methyl (1S,2S)-2-[[2-(ethoxymethyl)phenyl]carbamoylamino]cyclopentane-1-carboxylate

C17H24N2O4 — CID 96536767

IUPACtrans-methyl (1S,2S)-2-[[2-(ethoxymethyl)phenyl]carbamoylamino]cyclopentane-1-carboxylate
SMILESCCOCc1ccccc1NC(=O)N[C@H]1CCC[C@@H]1C(=O)OC
InChIInChI=1S/C17H24N2O4/c1-3-23-11-12-7-4-5-9-14(12)18-17(21)19-15-10-6-8-13(15)16(20)22-2/h4-5,7,9,13,15H,3,6,8,10-11H2,1-2H3,(H2,18,19,21)/t13-,15-/m0/s1
InChIKeyCTWDERSZCWEEFR-ZFWWWQNUSA-N
MW320.39 g/mol
LogP2.69
Rot. Bonds6

About trans-methyl (1S,2S)-2-[[2-(ethoxymethyl)phenyl]carbamoylamino]cyclopentane-1-carboxylate

trans-methyl (1S,2S)-2-[[2-(ethoxymethyl)phenyl]carbamoylamino]cyclopentane-1-carboxylate (PubChem CID 96536767) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-[[2-(ethoxymethyl)phenyl]carbamoylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-[[2-(ethoxymethyl)phenyl]carbamoylamino]cyclopentane-1-carboxylate
PubChem CID96536767
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Nametrans-methyl (1S,2S)-2-[[2-(ethoxymethyl)phenyl]carbamoylamino]cyclopentane-1-carboxylate
SMILESCCOCc1ccccc1NC(=O)N[C@H]1CCC[C@@H]1C(=O)OC
InChIInChI=1S/C17H24N2O4/c1-3-23-11-12-7-4-5-9-14(12)18-17(21)19-15-10-6-8-13(15)16(20)22-2/h4-5,7,9,13,15H,3,6,8,10-11H2,1-2H3,(H2,18,19,21)/t13-,15-/m0/s1
InChIKeyCTWDERSZCWEEFR-ZFWWWQNUSA-N
XLogP2.69
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2-chlorophenyl)carbamoylamino]cyclopentane-1-carboxylate
CID 71972988
1-[2-(ethoxymethyl)phenyl]-3-(4-hydroxycyclohexyl)urea
CID 110902703
1-[2-(methoxymethyl)phenyl]-3-[(1S,2R)-2-methylcyclohexyl]urea
CID 94081568
cis-methyl (1R,2S)-2-[(3-ethoxyphenyl)carbamoylamino]cyclopentane-1-carboxylate
CID 96536759
methyl 2-[(2-methoxy-3-pyridinyl)carbamoylamino]cyclohexane-1-carboxylate
CID 71857049
cis-methyl (1R,2S)-2-[[2-(2-fluorophenyl)acetyl]amino]cyclohexane-1-carboxylate
CID 97028755
N-[2-(ethoxymethyl)phenyl]-2-methoxypropanamide
CID 112686280
1-[2-(ethoxymethyl)phenyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111437639
2-(1-aminocyclobutyl)-N-[2-(ethoxymethyl)phenyl]acetamide
CID 79851029
N-[2-(ethoxymethyl)phenyl]-2-pyrrolidin-2-ylacetamide
CID 61370411
1-(2-aminocyclopentyl)-3-(2-methoxyphenyl)urea
CID 63251747
1-[2-(methoxymethyl)phenyl]-3-[(1R,3R)-3-methylcyclohexyl]urea
CID 94081538

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-2-[[2-(ethoxymethyl)phenyl]carbamoylamino]cyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-[[2-(ethoxymethyl)phenyl]carbamoylamino]cyclopentane-1-carboxylate (CID 96536767) is trans-methyl (1S,2S)-2-[[2-(ethoxymethyl)phenyl]carbamoylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-[[2-(ethoxymethyl)phenyl]carbamoylamino]cyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-[[2-(ethoxymethyl)phenyl]carbamoylamino]cyclopentane-1-carboxylate is CCOCc1ccccc1NC(=O)N[C@H]1CCC[C@@H]1C(=O)OC.
What is the InChIKey of trans-methyl (1S,2S)-2-[[2-(ethoxymethyl)phenyl]carbamoylamino]cyclopentane-1-carboxylate?
The InChIKey is CTWDERSZCWEEFR-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-3-23-11-12-7-4-5-9-14(12)18-17(21)19-15-10-6-8-13(15)16(20)22-2/h4-5,7,9,13,15H,3,6,8,10-11H2,1-2H3,(H2,18,19,21)/t13-,15-/m0/s1.
What are the key properties of trans-methyl (1S,2S)-2-[[2-(ethoxymethyl)phenyl]carbamoylamino]cyclopentane-1-carboxylate?
trans-methyl (1S,2S)-2-[[2-(ethoxymethyl)phenyl]carbamoylamino]cyclopentane-1-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-[[2-(ethoxymethyl)phenyl]carbamoylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 96536767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).