tert-butyl N-[3-[benzyl-[(2R)-3-chloro-2-hydroxypropyl]amino]propyl]carbamate

C18H29ClN2O3 — CID 11792629

IUPACtert-butyl N-[3-[benzyl-[(2R)-3-chloro-2-hydroxypropyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(Cc1ccccc1)C[C@@H](O)CCl
InChIInChI=1S/C18H29ClN2O3/c1-18(2,3)24-17(23)20-10-7-11-21(14-16(22)12-19)13-15-8-5-4-6-9-15/h4-6,8-9,16,22H,7,10-14H2,1-3H3,(H,20,23)/t16-/m0/s1
InChIKeyCSKHSRDFRJMOEE-INIZCTEOSA-N
MW356.89 g/mol
LogP3.00
Rot. Bonds9

About tert-butyl N-[3-[benzyl-[(2R)-3-chloro-2-hydroxypropyl]amino]propyl]carbamate

tert-butyl N-[3-[benzyl-[(2R)-3-chloro-2-hydroxypropyl]amino]propyl]carbamate (PubChem CID 11792629) has the molecular formula C18H29ClN2O3 and a molecular weight of 356.89 g/mol. Its IUPAC name is tert-butyl N-[3-[benzyl-[(2R)-3-chloro-2-hydroxypropyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[benzyl-[(2R)-3-chloro-2-hydroxypropyl]amino]propyl]carbamate
PubChem CID11792629
Molecular FormulaC18H29ClN2O3
Molecular Weight356.89 g/mol
Exact Mass356.19
IUPAC Nametert-butyl N-[3-[benzyl-[(2R)-3-chloro-2-hydroxypropyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(Cc1ccccc1)C[C@@H](O)CCl
InChIInChI=1S/C18H29ClN2O3/c1-18(2,3)24-17(23)20-10-7-11-21(14-16(22)12-19)13-15-8-5-4-6-9-15/h4-6,8-9,16,22H,7,10-14H2,1-3H3,(H,20,23)/t16-/m0/s1
InChIKeyCSKHSRDFRJMOEE-INIZCTEOSA-N
XLogP3.00
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.89
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[benzyl-[(2S)-3-cyano-2-hydroxypropyl]amino]propyl]carbamate
CID 10617663
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
benzyl 7-hydroxy-8-[(2-hydroxy-8-oxo-8-phenylmethoxyoctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate
CID 171814491
methyl 6-[benzyl-(3-chloro-2-hydroxypropyl)amino]-2-methylhexanoate
CID 18338425
tert-butyl N-[3-[3-[benzyl(methyl)amino]propylamino]propyl]carbamate
CID 130163649
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368
chloromethyl 2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 165439269
tert-butyl N-(3-benzylsulfanylpropyl)carbamate
CID 71600352
tert-butyl N-[2-[benzyl-[3-[4-(2-cyclopentyloxyethoxy)phenoxy]-2-hydroxypropyl]amino]ethyl]carbamate
CID 86698164
benzyl-[(2S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamic acid
CID 67188552
benzyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate
CID 156823818
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[benzyl-[(2R)-3-chloro-2-hydroxypropyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[benzyl-[(2R)-3-chloro-2-hydroxypropyl]amino]propyl]carbamate (CID 11792629) is tert-butyl N-[3-[benzyl-[(2R)-3-chloro-2-hydroxypropyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[benzyl-[(2R)-3-chloro-2-hydroxypropyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[benzyl-[(2R)-3-chloro-2-hydroxypropyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCN(Cc1ccccc1)C[C@@H](O)CCl.
What is the InChIKey of tert-butyl N-[3-[benzyl-[(2R)-3-chloro-2-hydroxypropyl]amino]propyl]carbamate?
The InChIKey is CSKHSRDFRJMOEE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29ClN2O3/c1-18(2,3)24-17(23)20-10-7-11-21(14-16(22)12-19)13-15-8-5-4-6-9-15/h4-6,8-9,16,22H,7,10-14H2,1-3H3,(H,20,23)/t16-/m0/s1.
What are the key properties of tert-butyl N-[3-[benzyl-[(2R)-3-chloro-2-hydroxypropyl]amino]propyl]carbamate?
tert-butyl N-[3-[benzyl-[(2R)-3-chloro-2-hydroxypropyl]amino]propyl]carbamate has a molecular weight of 356.89 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[benzyl-[(2R)-3-chloro-2-hydroxypropyl]amino]propyl]carbamate is sourced from PubChem (CID 11792629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).