tert-butyl N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylmethoxybutan-2-yl]carbamate

C21H32N2O5 — CID 648722

IUPACtert-butyl N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylmethoxybutan-2-yl]carbamate
SMILESCC(OCc1ccccc1)C(NC(=O)OC(C)(C)C)C(=O)NCC1CCCO1
InChIInChI=1S/C21H32N2O5/c1-15(27-14-16-9-6-5-7-10-16)18(23-20(25)28-21(2,3)4)19(24)22-13-17-11-8-12-26-17/h5-7,9-10,15,17-18H,8,11-14H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyANBKWOVLQRFZTG-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.78
Rot. Bonds8

About tert-butyl N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylmethoxybutan-2-yl]carbamate

tert-butyl N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylmethoxybutan-2-yl]carbamate (PubChem CID 648722) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylmethoxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylmethoxybutan-2-yl]carbamate
PubChem CID648722
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Nametert-butyl N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylmethoxybutan-2-yl]carbamate
SMILESCC(OCc1ccccc1)C(NC(=O)OC(C)(C)C)C(=O)NCC1CCCO1
InChIInChI=1S/C21H32N2O5/c1-15(27-14-16-9-6-5-7-10-16)18(23-20(25)28-21(2,3)4)19(24)22-13-17-11-8-12-26-17/h5-7,9-10,15,17-18H,8,11-14H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyANBKWOVLQRFZTG-UHFFFAOYSA-N
XLogP2.78
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-3-methyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]carbamate
CID 110677926
tert-butyl N-[(2S,3R)-1-(benzylamino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7201499
tert-butyl N-[(2R,3S)-6-(1,3-dioxolan-2-yl)-4-oxo-2-phenylmethoxyhexan-3-yl]carbamate
CID 11728933
tert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate
CID 165468060
tert-butyl N-[(2S,3S)-1-amino-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7035922
tert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 2218191
tert-butyl N-(6-methyl-4-oxo-2-phenylmethoxyheptan-3-yl)carbamate
CID 165464974
benzyl N-[(2S)-3-methyl-1-oxo-1-[4-(oxolan-2-ylmethylcarbamoylamino)anilino]butan-2-yl]carbamate
CID 55934824
(2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 11420362
ethyl (2S)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylpropanoate
CID 131712163
tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate
CID 90873021
tert-butyl N-[(2S,3R)-1-(5-chloro-2-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 124550743

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylmethoxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylmethoxybutan-2-yl]carbamate (CID 648722) is tert-butyl N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylmethoxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylmethoxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylmethoxybutan-2-yl]carbamate is CC(OCc1ccccc1)C(NC(=O)OC(C)(C)C)C(=O)NCC1CCCO1.
What is the InChIKey of tert-butyl N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylmethoxybutan-2-yl]carbamate?
The InChIKey is ANBKWOVLQRFZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-15(27-14-16-9-6-5-7-10-16)18(23-20(25)28-21(2,3)4)19(24)22-13-17-11-8-12-26-17/h5-7,9-10,15,17-18H,8,11-14H2,1-4H3,(H,22,24)(H,23,25).
What are the key properties of tert-butyl N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylmethoxybutan-2-yl]carbamate?
tert-butyl N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylmethoxybutan-2-yl]carbamate has a molecular weight of 392.50 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylmethoxybutan-2-yl]carbamate is sourced from PubChem (CID 648722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).