butyl N-[(3R,4R)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate

C17H24ClNO5 — CID 177205061

IUPACbutyl N-[(3R,4R)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate
SMILESCCCCOC(=O)N[C@@H]1c2ccc(Cl)cc2OC[C@@H]1OC[C@H](C)O
InChIInChI=1S/C17H24ClNO5/c1-3-4-7-22-17(21)19-16-13-6-5-12(18)8-14(13)24-10-15(16)23-9-11(2)20/h5-6,8,11,15-16,20H,3-4,7,9-10H2,1-2H3,(H,19,21)/t11-,15-,16+/m0/s1
InChIKeyKVODMTUGTYAOFB-KNXALSJPSA-N
MW357.83 g/mol
LogP3.07
Rot. Bonds7

About butyl N-[(3R,4R)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate

butyl N-[(3R,4R)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate (PubChem CID 177205061) has the molecular formula C17H24ClNO5 and a molecular weight of 357.83 g/mol. Its IUPAC name is butyl N-[(3R,4R)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[(3R,4R)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate
PubChem CID177205061
Molecular FormulaC17H24ClNO5
Molecular Weight357.83 g/mol
Exact Mass357.13
IUPAC Namebutyl N-[(3R,4R)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate
SMILESCCCCOC(=O)N[C@@H]1c2ccc(Cl)cc2OC[C@@H]1OC[C@H](C)O
InChIInChI=1S/C17H24ClNO5/c1-3-4-7-22-17(21)19-16-13-6-5-12(18)8-14(13)24-10-15(16)23-9-11(2)20/h5-6,8,11,15-16,20H,3-4,7,9-10H2,1-2H3,(H,19,21)/t11-,15-,16+/m0/s1
InChIKeyKVODMTUGTYAOFB-KNXALSJPSA-N
XLogP3.07
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.83
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl N-[(3R,4R)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3S,4S)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 177204839
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CID 90731053
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butyl 8-chloro-2,3,4,5-tetrahydro-1H-3-benzazepine-5-carboxylate
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butyl 2,3-dihydro-1-benzofuran-3-carboxylate
CID 78960804
3-(diethylamino)propyl N-(2,3-dihydro-1,4-benzodioxin-3-yl)carbamate;hydrochloride
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CID 164518744
butyl N-[(1S,2S)-2-hydroxycyclopentyl]carbamate
CID 160683329

Frequently Asked Questions

What is the IUPAC name of butyl N-[(3R,4R)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate?
The IUPAC name of butyl N-[(3R,4R)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate (CID 177205061) is butyl N-[(3R,4R)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate.
What is the SMILES notation for butyl N-[(3R,4R)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate?
The canonical SMILES for butyl N-[(3R,4R)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate is CCCCOC(=O)N[C@@H]1c2ccc(Cl)cc2OC[C@@H]1OC[C@H](C)O.
What is the InChIKey of butyl N-[(3R,4R)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate?
The InChIKey is KVODMTUGTYAOFB-KNXALSJPSA-N. The full InChI is InChI=1S/C17H24ClNO5/c1-3-4-7-22-17(21)19-16-13-6-5-12(18)8-14(13)24-10-15(16)23-9-11(2)20/h5-6,8,11,15-16,20H,3-4,7,9-10H2,1-2H3,(H,19,21)/t11-,15-,16+/m0/s1.
What are the key properties of butyl N-[(3R,4R)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate?
butyl N-[(3R,4R)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate has a molecular weight of 357.83 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(3R,4R)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate is sourced from PubChem (CID 177205061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).