1-[(2S)-1-(2-bromophenyl)propan-2-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea

C15H21BrN2O2 — CID 97087833

IUPAC1-[(2S)-1-(2-bromophenyl)propan-2-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
SMILESC[C@@H](Cc1ccccc1Br)NC(=O)NCC1(CO)CC1
InChIInChI=1S/C15H21BrN2O2/c1-11(8-12-4-2-3-5-13(12)16)18-14(20)17-9-15(10-19)6-7-15/h2-5,11,19H,6-10H2,1H3,(H2,17,18,20)/t11-/m0/s1
InChIKeyMPNZFBHQQNSULK-NSHDSACASA-N
MW341.25 g/mol
LogP2.45
Rot. Bonds6

About 1-[(2S)-1-(2-bromophenyl)propan-2-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea

1-[(2S)-1-(2-bromophenyl)propan-2-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea (PubChem CID 97087833) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 1-[(2S)-1-(2-bromophenyl)propan-2-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea.

Molecular Properties

Compound Name1-[(2S)-1-(2-bromophenyl)propan-2-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
PubChem CID97087833
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name1-[(2S)-1-(2-bromophenyl)propan-2-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
SMILESC[C@@H](Cc1ccccc1Br)NC(=O)NCC1(CO)CC1
InChIInChI=1S/C15H21BrN2O2/c1-11(8-12-4-2-3-5-13(12)16)18-14(20)17-9-15(10-19)6-7-15/h2-5,11,19H,6-10H2,1H3,(H2,17,18,20)/t11-/m0/s1
InChIKeyMPNZFBHQQNSULK-NSHDSACASA-N
XLogP2.45
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(2-bromophenyl)propan-2-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The IUPAC name of 1-[(2S)-1-(2-bromophenyl)propan-2-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea (CID 97087833) is 1-[(2S)-1-(2-bromophenyl)propan-2-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea.
What is the SMILES notation for 1-[(2S)-1-(2-bromophenyl)propan-2-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The canonical SMILES for 1-[(2S)-1-(2-bromophenyl)propan-2-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea is C[C@@H](Cc1ccccc1Br)NC(=O)NCC1(CO)CC1.
What is the InChIKey of 1-[(2S)-1-(2-bromophenyl)propan-2-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The InChIKey is MPNZFBHQQNSULK-NSHDSACASA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-11(8-12-4-2-3-5-13(12)16)18-14(20)17-9-15(10-19)6-7-15/h2-5,11,19H,6-10H2,1H3,(H2,17,18,20)/t11-/m0/s1.
What are the key properties of 1-[(2S)-1-(2-bromophenyl)propan-2-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
1-[(2S)-1-(2-bromophenyl)propan-2-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea has a molecular weight of 341.25 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(2-bromophenyl)propan-2-yl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea is sourced from PubChem (CID 97087833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).