ethyl (2S,5R)-5-(1-cyclopropylethoxy)-2-(methoxycarbonylamino)hexanoate

C15H27NO5 — CID 144862147

IUPACethyl (2S,5R)-5-(1-cyclopropylethoxy)-2-(methoxycarbonylamino)hexanoate
SMILESCCOC(=O)[C@H](CC[C@@H](C)OC(C)C1CC1)NC(=O)OC
InChIInChI=1S/C15H27NO5/c1-5-20-14(17)13(16-15(18)19-4)9-6-10(2)21-11(3)12-7-8-12/h10-13H,5-9H2,1-4H3,(H,16,18)/t10-,11?,13+/m1/s1
InChIKeyPDTWKWJUGCPHSP-XEEJXUNPSA-N
MW301.38 g/mol
LogP2.26
Rot. Bonds9

About ethyl (2S,5R)-5-(1-cyclopropylethoxy)-2-(methoxycarbonylamino)hexanoate

ethyl (2S,5R)-5-(1-cyclopropylethoxy)-2-(methoxycarbonylamino)hexanoate (PubChem CID 144862147) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is ethyl (2S,5R)-5-(1-cyclopropylethoxy)-2-(methoxycarbonylamino)hexanoate.

Molecular Properties

Compound Nameethyl (2S,5R)-5-(1-cyclopropylethoxy)-2-(methoxycarbonylamino)hexanoate
PubChem CID144862147
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Nameethyl (2S,5R)-5-(1-cyclopropylethoxy)-2-(methoxycarbonylamino)hexanoate
SMILESCCOC(=O)[C@H](CC[C@@H](C)OC(C)C1CC1)NC(=O)OC
InChIInChI=1S/C15H27NO5/c1-5-20-14(17)13(16-15(18)19-4)9-6-10(2)21-11(3)12-7-8-12/h10-13H,5-9H2,1-4H3,(H,16,18)/t10-,11?,13+/m1/s1
InChIKeyPDTWKWJUGCPHSP-XEEJXUNPSA-N
XLogP2.26
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(methoxycarbonylamino)hexanoate
CID 91718664
ethyl (2S)-4-chloro-2-(methoxycarbonylamino)butanoate;hydrochloride
CID 170946491
ethyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 89138775
ethyl 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170262393
ethyl (2S)-6-diazo-2-(methoxycarbonylamino)-5-oxohexanoate
CID 101102878
propyl 2-(methoxycarbonylamino)hexanoate
CID 91718656
ethyl 6-amino-2-(ethoxycarbonylamino)hexanoate
CID 139792827
pentadecyl 2-(methoxycarbonylamino)octanoate
CID 91726033
propyl (2R)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
CID 102379384
ethyl (2S)-4-[(3S)-4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 27282191
1-cyclopropylethyl ethyl carbonate
CID 173016533
methyl N-[(4S)-6-methyl-5-oxooctan-4-yl]carbamate
CID 88946224

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5R)-5-(1-cyclopropylethoxy)-2-(methoxycarbonylamino)hexanoate?
The IUPAC name of ethyl (2S,5R)-5-(1-cyclopropylethoxy)-2-(methoxycarbonylamino)hexanoate (CID 144862147) is ethyl (2S,5R)-5-(1-cyclopropylethoxy)-2-(methoxycarbonylamino)hexanoate.
What is the SMILES notation for ethyl (2S,5R)-5-(1-cyclopropylethoxy)-2-(methoxycarbonylamino)hexanoate?
The canonical SMILES for ethyl (2S,5R)-5-(1-cyclopropylethoxy)-2-(methoxycarbonylamino)hexanoate is CCOC(=O)[C@H](CC[C@@H](C)OC(C)C1CC1)NC(=O)OC.
What is the InChIKey of ethyl (2S,5R)-5-(1-cyclopropylethoxy)-2-(methoxycarbonylamino)hexanoate?
The InChIKey is PDTWKWJUGCPHSP-XEEJXUNPSA-N. The full InChI is InChI=1S/C15H27NO5/c1-5-20-14(17)13(16-15(18)19-4)9-6-10(2)21-11(3)12-7-8-12/h10-13H,5-9H2,1-4H3,(H,16,18)/t10-,11?,13+/m1/s1.
What are the key properties of ethyl (2S,5R)-5-(1-cyclopropylethoxy)-2-(methoxycarbonylamino)hexanoate?
ethyl (2S,5R)-5-(1-cyclopropylethoxy)-2-(methoxycarbonylamino)hexanoate has a molecular weight of 301.38 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5R)-5-(1-cyclopropylethoxy)-2-(methoxycarbonylamino)hexanoate is sourced from PubChem (CID 144862147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).